N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide

C20H18F3N3O2S — CID 25121743

IUPACN-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide
SMILESO=C(Nc1nc(CCO)cs1)c1ccc(CNc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)16-3-1-2-4-17(16)24-11-13-5-7-14(8-6-13)18(28)26-19-25-15(9-10-27)12-29-19/h1-8,12,24,27H,9-11H2,(H,25,26,28)
InChIKeyAXEZILFCYZVDTH-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.56
Rot. Bonds7

About N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide

N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide (PubChem CID 25121743) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide.

Molecular Properties

Compound NameN-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide
PubChem CID25121743
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC NameN-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide
SMILESO=C(Nc1nc(CCO)cs1)c1ccc(CNc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)16-3-1-2-4-17(16)24-11-13-5-7-14(8-6-13)18(28)26-19-25-15(9-10-27)12-29-19/h1-8,12,24,27H,9-11H2,(H,25,26,28)
InChIKeyAXEZILFCYZVDTH-UHFFFAOYSA-N
XLogP4.56
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide?
The IUPAC name of N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide (CID 25121743) is N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide.
What is the SMILES notation for N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide?
The canonical SMILES for N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide is O=C(Nc1nc(CCO)cs1)c1ccc(CNc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide?
The InChIKey is AXEZILFCYZVDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c21-20(22,23)16-3-1-2-4-17(16)24-11-13-5-7-14(8-6-13)18(28)26-19-25-15(9-10-27)12-29-19/h1-8,12,24,27H,9-11H2,(H,25,26,28).
What are the key properties of N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide?
N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide has a molecular weight of 421.44 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[[2-(trifluoromethyl)anilino]methyl]benzamide is sourced from PubChem (CID 25121743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).